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Juho Rousu
Chemistry
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Article
Open AccessLearning symmetry-aware atom map** in chemical reactions through deep graph matching
Accurate atom map**, which establishes correspondences between atoms in reactants and products, is a crucial step in analyzing chemical reactions. In this paper, we present a novel end-to-end approach that f...
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Article
Open AccessCritical Assessment of Small Molecule Identification 2016: automated methods
The fourth round of the Critical Assessment of Small Molecule Identification (CASMI) Contest (www.casmi-contest.org) was held in 2016, with two new cat...
